(2-methylpyrimidin-4-yl)methanamine

• ChemBase ID: 261320
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: n1c(nccc1CN)C
• Canonical SMILES: NCc1ccnc(n1)C
• InChI: InChI=1S/C6H9N3/c1-5-8-3-2-6(4-7)9-5/h2-3H,4,7H2,1H3
• InChIKey: MMQVVRGYBJLXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyrimidin-4-yl)methanamine
• IUPAC Traditional name: (2-methylpyrimidin-4-yl)methanamine
• Synonyms: (2-methylpyrimidin-4-yl)methanamine

Database IDs

• CAS Number: 22454-79-1
• MDL Number: MFCD08060701
• PubChem SID: 164317230
• PubChem CID: 25323795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9047685
• LogD (pH = 7.4): -1.2233745
• Log P: -0.15404256
• Molar Refractivity: 35.2979 cm^3
• Polarizability: 13.6657915 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8 - 10°C
• Hydrophobicity(logP): -0.861

Product Information

• Purity: 95%; 98%